N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C32H27N5O3 — CID 23596283

IUPACN-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCc1cc2c(-c3cnc(NC(=O)C4(C)CC5([N+](=O)[O-])c6ccccc6C4c4ccccc45)[nH]3)cccc2c(C)n1
InChIInChI=1S/C32H27N5O3/c1-18-15-24-20(19(2)34-18)11-8-12-21(24)27-16-33-30(35-27)36-29(38)31(3)17-32(37(39)40)25-13-6-4-9-22(25)28(31)23-10-5-7-14-26(23)32/h4-16,28H,17H2,1-3H3,(H2,33,35,36,38)
InChIKeyACYXIRZKAGVPNH-UHFFFAOYSA-N
MW529.60 g/mol
LogP6.26
Rot. Bonds4

About N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 23596283) has the molecular formula C32H27N5O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID23596283
Molecular FormulaC32H27N5O3
Molecular Weight529.60 g/mol
Exact Mass529.21
IUPAC NameN-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCc1cc2c(-c3cnc(NC(=O)C4(C)CC5([N+](=O)[O-])c6ccccc6C4c4ccccc45)[nH]3)cccc2c(C)n1
InChIInChI=1S/C32H27N5O3/c1-18-15-24-20(19(2)34-18)11-8-12-21(24)27-16-33-30(35-27)36-29(38)31(3)17-32(37(39)40)25-13-6-4-9-22(25)28(31)23-10-5-7-14-26(23)32/h4-16,28H,17H2,1-3H3,(H2,33,35,36,38)
InChIKeyACYXIRZKAGVPNH-UHFFFAOYSA-N
XLogP6.26
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 23596283) is N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is Cc1cc2c(-c3cnc(NC(=O)C4(C)CC5([N+](=O)[O-])c6ccccc6C4c4ccccc45)[nH]3)cccc2c(C)n1.
What is the InChIKey of N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is ACYXIRZKAGVPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O3/c1-18-15-24-20(19(2)34-18)11-8-12-21(24)27-16-33-30(35-27)36-29(38)31(3)17-32(37(39)40)25-13-6-4-9-22(25)28(31)23-10-5-7-14-26(23)32/h4-16,28H,17H2,1-3H3,(H2,33,35,36,38).
What are the key properties of N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-dimethylisoquinolin-5-yl)-1H-imidazol-2-yl]-15-methyl-8-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 23596283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).